4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile

C21H13ClN2OS — CID 122220451

IUPAC4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile
SMILESCOc1ccnc2c(-c3ccc(C#N)cc3)c(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C21H13ClN2OS/c1-25-17-10-11-24-19-18(14-4-2-13(12-23)3-5-14)20(26-21(17)19)15-6-8-16(22)9-7-15/h2-11H,1H3
InChIKeyWCPYXRWIGGRXCY-UHFFFAOYSA-N
MW376.87 g/mol
LogP6.16
Rot. Bonds3

About 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile

4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile (PubChem CID 122220451) has the molecular formula C21H13ClN2OS and a molecular weight of 376.87 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile
PubChem CID122220451
Molecular FormulaC21H13ClN2OS
Molecular Weight376.87 g/mol
Exact Mass376.04
IUPAC Name4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile
SMILESCOc1ccnc2c(-c3ccc(C#N)cc3)c(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C21H13ClN2OS/c1-25-17-10-11-24-19-18(14-4-2-13(12-23)3-5-14)20(26-21(17)19)15-6-8-16(22)9-7-15/h2-11H,1H3
InChIKeyWCPYXRWIGGRXCY-UHFFFAOYSA-N
XLogP6.16
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.87
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile (CID 122220451) is 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile is COc1ccnc2c(-c3ccc(C#N)cc3)c(-c3ccc(Cl)cc3)sc12.
What is the InChIKey of 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile?
The InChIKey is WCPYXRWIGGRXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2OS/c1-25-17-10-11-24-19-18(14-4-2-13(12-23)3-5-14)20(26-21(17)19)15-6-8-16(22)9-7-15/h2-11H,1H3.
What are the key properties of 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile?
4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile has a molecular weight of 376.87 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-7-methoxythieno[3,2-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 122220451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).